GENERAL INFO

Title: 000026722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -524.985966651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0903 1.1363 0.5109 1.2492

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3041 -79.6848 -83.3667 0.1493 -0.3491 -1.7300

JOB |

Energies

Energy Value Units
SCF Done: -524.986000457 Eh
Zero-point correction 0.322186 Eh
Thermal correction to Energy 0.339145 Eh
Thermal correction to Enthalpy 0.340089 Eh
Thermal correction to Gibbs Free Energy 0.276468 Eh
Sum of electronic and zero-point Energies -524.663814 Eh
Sum of electronic and thermal Energies -524.646855 Eh
Sum of electronic and thermal Enthalpies -524.645911 Eh
Sum of electronic and thermal Free Energies -524.709532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1284 -1.0971 0.5840 1.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2631 -79.5546 -83.5960 -0.1576 0.3937 1.5203

Report data Creative Commons License
This HTML file Creative Commons License